2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone

C18H26N4O2 — CID 97421442

IUPAC2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COC[C@@]12CCC[C@@H]1CN(c1ncccn1)C2)N1CCCC1
InChIInChI=1S/C18H26N4O2/c23-16(21-9-1-2-10-21)12-24-14-18-6-3-5-15(18)11-22(13-18)17-19-7-4-8-20-17/h4,7-8,15H,1-3,5-6,9-14H2/t15-,18+/m1/s1
InChIKeyJCADVMFLFKVXTD-QAPCUYQASA-N
MW330.43 g/mol
LogP1.72
Rot. Bonds5

About 2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone

2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 97421442) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone
PubChem CID97421442
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COC[C@@]12CCC[C@@H]1CN(c1ncccn1)C2)N1CCCC1
InChIInChI=1S/C18H26N4O2/c23-16(21-9-1-2-10-21)12-24-14-18-6-3-5-15(18)11-22(13-18)17-19-7-4-8-20-17/h4,7-8,15H,1-3,5-6,9-14H2/t15-,18+/m1/s1
InChIKeyJCADVMFLFKVXTD-QAPCUYQASA-N
XLogP1.72
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

(3aS,6aR)-3a-(cyclopentylmethoxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97420981
[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone
CID 97421437
2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide
CID 97421394
2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 97421443
2-[[(3aR,6aR)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide
CID 124805929
2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155833091
2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155850347
2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155852729
[(3aS*,6aS*)-2-{[4-(2-pyrimidinyl)-1-piperazinyl]acetyl}hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol
CID 72837804
1-[(3aR,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
CID 97377118
1-[(3aR,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
CID 97377119
1-[(3aS,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
CID 97377120

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone (CID 97421442) is 2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone is O=C(COC[C@@]12CCC[C@@H]1CN(c1ncccn1)C2)N1CCCC1.
What is the InChIKey of 2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is JCADVMFLFKVXTD-QAPCUYQASA-N. The full InChI is InChI=1S/C18H26N4O2/c23-16(21-9-1-2-10-21)12-24-14-18-6-3-5-15(18)11-22(13-18)17-19-7-4-8-20-17/h4,7-8,15H,1-3,5-6,9-14H2/t15-,18+/m1/s1.
What are the key properties of 2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone?
2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 330.43 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 97421442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).